Molecule Details

BAR-COM-0f94fc3d-35 View Submission
Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1
MW: 339.1
Fraction sp3: 0.31
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 54.88
cLogP: 3.61
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z3089567705
Enamine Extended REAL: s_22____14958492____9109984

high halogen content (>3)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.358

View
Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.329

View
Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.325

View
COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.302

View
Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.300

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.286

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.286

View
O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.258

View
Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1

JUL-TUD-06b2044f-144
0.253

View
COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.253

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21

EDJ-MED-ee742daa-3
0.252

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.247

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.247

View
Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.247

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1

BAR-COM-0f94fc3d-25
0.237

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1

BEN-DND-6de5dfa0-20
0.237

View
CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-92684b97-19
0.234

View
N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.234

View
COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-4
0.233

View
COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.232

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.232

View
CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-6
0.232

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-8
0.230

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.230

View
CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1

BAR-COM-4e090d3a-16
0.229

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.229

View
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC(C)c1cccc(F)c1

AUS-ARG-7cfdce8f-12
0.227

View
Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.227

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.226

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-5
0.226

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-1
0.226

View
COCC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-3
0.226

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-9
0.226

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-6f6ae286-2
0.226

View
CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-60
0.224

View
Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.224

View
Cc1cc2c(=O)n(CC(=O)Nc3cc(F)cc(F)c3)c3cccnc3n2n1

MAR-TRE-9c797165-92
0.224

View
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1

AUS-ARG-7cfdce8f-14
0.224

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.224

View
O=C(Nc1cncc2cc(F)ccc12)C12CC(C1)Oc1ccc(Cl)cc12

EDJ-MED-c3ea9889-6
0.223

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-14
0.223

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-16
0.223

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O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-18
0.223

View
COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.222

View
Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O

JAG-UCB-ef2c0e8e-7
0.222

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[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-3
0.222

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.221

View
CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.221

View
Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.221

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.220

View
COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.220

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-6
0.219

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-7
0.219

View
COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.218

View
COCCN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-1
0.218

View
CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-3
0.217

View
Cc1ncsc1CCCNC(=O)c1cncnc1

MAR-TRE-66ac689e-59
0.217

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.217

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.217

View
Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.217

View
O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-2
0.217

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.216

View
O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.216

View
Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.216

View
CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2c(F)cc(F)cc21

RAL-THA-176e263b-3
0.216

View
COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.216

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-8
0.216

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-1
0.216

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-9
0.216

View
Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.215

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.215

View
CCc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)n1

JAG-UCB-a3ef7265-23
0.214

View
Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.214

View
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1

MAR-UCB-195bc32d-35
0.214

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-3bfd841e-1
0.213

View
Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.213

View
O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1F

MAR-TRE-c317dd82-35
0.213

View
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.213

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-6
0.213

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-3
0.212

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.212

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-2
0.212

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCOc2ccc(Cl)cc21

PET-UNK-407a74a5-15
0.212

View
O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.212

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-5
0.212

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-13
0.212

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-55
0.212

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-bcc8fd08-6
0.211

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-5
0.211

View
CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-20
0.211

View
Cc1c(F)cc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-4f781e27-15
0.211

View
COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.211

View
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.211

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-6
0.211

View
CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.211

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.210

View
CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.210

View
CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.210

View
COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.210

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.210

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Discussion:

Contributor: Bart Lenselink, CompChemist - Sat, 16 May 2020 13:14:00 +0000